CID 87371840

C45H94O3Sn2 — CID 87371840

IUPAC—
SMILESCCCCCCCC[Sn](CCCCCCCC)OC(CCCCCCCC)(CCCCCCCC)CC[Sn](OCC(C)CC)OCC(C)CC
InChIInChI=1S/C19H38O.2C8H17.2C5H11O.2Sn/c1-4-7-9-11-13-15-17-19(20,6-3)18-16-14-12-10-8-5-2;2*1-3-5-7-8-6-4-2;2*1-3-5(2)4-6;;/h3-18H2,1-2H3;2*1,3-8H2,2H3;2*5H,3-4H2,1-2H3;;/q-1;;;2*-1;+1;+2
InChIKeyVOPWFDGLOGZAPT-UHFFFAOYSA-N
MW920.67 g/mol
LogP15.96
Rot. Bonds41

About CID 87371840

CID 87371840 (PubChem CID 87371840) has the molecular formula C45H94O3Sn2 and a molecular weight of 920.67 g/mol.

Molecular Properties

Compound NameCID 87371840
PubChem CID87371840
Molecular FormulaC45H94O3Sn2
Molecular Weight920.67 g/mol
Exact Mass922.52
IUPAC Name—
SMILESCCCCCCCC[Sn](CCCCCCCC)OC(CCCCCCCC)(CCCCCCCC)CC[Sn](OCC(C)CC)OCC(C)CC
InChIInChI=1S/C19H38O.2C8H17.2C5H11O.2Sn/c1-4-7-9-11-13-15-17-19(20,6-3)18-16-14-12-10-8-5-2;2*1-3-5-7-8-6-4-2;2*1-3-5(2)4-6;;/h3-18H2,1-2H3;2*1,3-8H2,2H3;2*5H,3-4H2,1-2H3;;/q-1;;;2*-1;+1;+2
InChIKeyVOPWFDGLOGZAPT-UHFFFAOYSA-N
XLogP15.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.67
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze CID 87371840 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 87371840?
The IUPAC name of CID 87371840 (CID 87371840) is not available.
What is the SMILES notation for CID 87371840?
The canonical SMILES for CID 87371840 is CCCCCCCC[Sn](CCCCCCCC)OC(CCCCCCCC)(CCCCCCCC)CC[Sn](OCC(C)CC)OCC(C)CC.
What is the InChIKey of CID 87371840?
The InChIKey is VOPWFDGLOGZAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O.2C8H17.2C5H11O.2Sn/c1-4-7-9-11-13-15-17-19(20,6-3)18-16-14-12-10-8-5-2;2*1-3-5-7-8-6-4-2;2*1-3-5(2)4-6;;/h3-18H2,1-2H3;2*1,3-8H2,2H3;2*5H,3-4H2,1-2H3;;/q-1;;;2*-1;+1;+2.
What are the key properties of CID 87371840?
CID 87371840 has a molecular weight of 920.67 g/mol, XLogP of 15.96, 41 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87371840 is sourced from PubChem (CID 87371840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).